Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm
files are ok now for B-ext applied at 32 degree angle with x-axis?

== case.inorb =
  3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction
== == case.indm
= -9. Emin cutoff energy 2 number of atoms for which
density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

0 0 r-index, (l,s)index ==


On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo  wrote:

>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction
> of Bext in terms of lattice vectors" line in case.inorb. ". Any example
> please or guidance that how to make it.
>
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
>
>
>
>
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>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Gavin Abo]

Yes

On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and 
case.indm files are ok now for B-ext applied at 32 degree angle with 
x-axis?


== case.inorb = 3 2 0 nmod, 
natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb

2 1 2 iatom nlorb, lorb
8. Bext 1. 0.62487 0. direction 
== == 
case.indm = -9. Emin cutoff energy 2 number of 
atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

2 1 2 dtto for 2nd atom, repeat NATOM times
0 0 r-index, (l,s)index ==
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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Thank you veru much Dear Gavin

On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo  wrote:

> Yes
>
> On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
>
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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[Wien] berryPI

[nilofar hadaeghi]

Dear all
 I have studied some papers whose authors are S.J.Ahmed or O.Rubel  in
which building the centrosymmetric and noncentrosymmetric structure for the
calculation of spontaneous polarization has been explained, but it is still
ambiguous for me.
Could you please help me whether the noncentrosymmetric structure must
exist in the nature or it is enough to apply a displacement to the central
atom of the centrosymmetric structure and then use the new structure as the
noncentrosymmetric one?!
For instance I am working on EuTiO3 in which a structural transition at
temperature 282(k) from cubic to tetragonal ( from Pm3m space group to
I4/mcm) occurs. Now, would you please help me whether I use the structure
in I4/mcm space group as the noncentrosymmetric structure or I must change
the positions of the centrosymmetric structure and use the
achieved structure as the noncentrosymmetric one?
I am using WIEN2k 14.2, Python version: 2.7.3 and Numpy version: 1.6.2.
Sincerely yours,
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[Wien] w2web: 'no command found'

[Naseem Hassan]

Dear All,

Kindly help us understanding this strange problem. After working fine all
of a sudden when we want to initiate wien2k via terminal using 'w2web'
command then the terminal indicates that 'no command found'.

Wien2k is not installed as root. we tried w2web command with root as well
as with individual user login but the outcome is same i.e., 'no command
found'.


Many thanks for sparing your time.


Naseem
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Re: [Wien] w2web: 'no command found'

[Gavin Abo]

Is $WIENROOT defined in the terminal (echo $WIENROOT)?

Does the symbolic link for w2web exist in $WIENROOT
and w2web script in $WIENROOT/SRC_w2web (ls -l $WIENROOT/w2web 
$WIENROOT/SRC_w2web/w2web)?


On 9/7/2015 4:17 AM, Naseem Hassan wrote:

Dear All,

Kindly help us understanding this strange problem. After working fine 
all of a sudden when we want to initiate wien2k via terminal using 
'w2web' command then the terminal indicates that 'no command found'.


Wien2k is not installed as root. we tried w2web command with root as 
well as with individual user login but the outcome is same i.e., 'no 
command found'.



Many thanks for sparing your time.


Naseem

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